GENERAL INFO

Title: 000178866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 20 N 2 O 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1221.06359141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2971 0.6186 2.0555 3.9343

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6026 -140.4709 -155.2398 3.2215 -9.5658 10.4058

JOB |

Energies

Energy Value Units
SCF Done: -1221.06362419 Eh
Zero-point correction 0.364132 Eh
Thermal correction to Energy 0.390220 Eh
Thermal correction to Enthalpy 0.391165 Eh
Thermal correction to Gibbs Free Energy 0.304012 Eh
Sum of electronic and zero-point Energies -1220.699492 Eh
Sum of electronic and thermal Energies -1220.673404 Eh
Sum of electronic and thermal Enthalpies -1220.672460 Eh
Sum of electronic and thermal Free Energies -1220.759612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9301 1.2802 2.2939 3.9353

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8969 -138.7146 -157.7192 2.8296 -9.1971 8.0249

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